1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 511282
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c12c(C(c3cnc(c4c(OC)cccc4)nc3)CC(=O)N2)cnn1CC1CC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)C1CC(=O)Nc2c1cnn2CC1CC1
• InChI: InChI=1S/C21H21N5O2/c1-28-18-5-3-2-4-15(18)20-22-9-14(10-23-20)16-8-19(27)25-21-17(16)11-24-26(21)12-13-6-7-13/h2-5,9-11,13,16H,6-8,12H2,1H3,(H,25,27)
• InChIKey: HBEPLIUUVDCQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-(cyclopropylmethyl)-4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3263755
• LogD (pH = 7.4): 2.3264334
• Log P: 2.3264346
• Molar Refractivity: 127.4668 cm^3
• Polarizability: 40.28561 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.2
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5